Software
Some software that has been requested on HPC systems for general use require users to request access in order to use it. This software includes: nwchem, abaqus, cfx, ansys, amber, espresso, dlpoly, ensight, and fluent.
You may encounter a "permission denied" error when trying to access these software packages. For ansys and cfx, request access by using the link provided within the table to agree to some software licensing terms. For all other software packages, request access by sending an email to oit_hpc@help.ncsu.edu
| Name | Status | Notes |
| IBM (Compiler) | Installed xlf 9.1, xlC 7.0 | IBM xlf Web site IBM XlC Web site |
|
Gaussian 03 |
Available soon | Options for using Gaussian |
| Math libraries | ESSL LAPACK | The Blade Center has multiple copies of the blas and LAPACK libraries so that these can be run in the Intel, PGI, and gcc environments. |
| PWSCF Espresso |
Installed | |
| R | Email oit_hpc@help.ncsu.edu for additional modules | |
| Wien2K | Installed wien2K_08 |
/usr/local/apps/wien2k/wien2k_08/intel32-81 |
Send email to oit_hpc@help.ncsu.edu to request other software packages for the HPC systems.
| Name | Status | Notes |
| Intel (Compiler) | Installed 7.1, 8.0, 8.1, 9.1 | Intel Linux Compilers Web site |
| Portland Group (Compiler) | Installed 5.6.4 | /usr/local/apps/abinit/64-intel9-1/abinit-5.6.4 http://www.abinit.org/ |
| Abinit | Installed 5.6.4 | /usr/local/apps/abinit/64-intel9-1/abinit-5.6.4 http://www.abinit.org/ |
|
Accelrys: |
Demo License Expired | http://www.accelrys.com/ |
| ABAQUS | Insatlled 6.4-3 | http://www.abaqus.com How to Use |
| AMBER | Installed Amber 8 | http://amber.scripps.edu/ |
| ANSYS | Installed 11.0 Request Access |
|
| ANSYS CFX |
Installed 10.0.11.0 Request Access |
http://www.ansys.com/cfx How to Use |
| CPLEX | Installed 9.0, 10.1 | |
| CPMD | Installed 3.13.2 | http://www.cpmd.org |
| DL_POLY | Installed 2.16, 3.06 | http://www.cse.clrc.ac.uk/msi/software/DL_POLY/ How to Use |
| Elmer Open Source Finite Element Software for Multiphysical Problems | Installed 06_Feb_09 | http://www.csc.fi/english/pages/elmer How to Use |
| Gamess | Installed 22_Feb_06 | |
| Gaussian 03 Request access |
Installed | Options for Using Gaussian |
| Lammps | Installed July 2008 |
/usr/local/apps/lammps/intel64 |
| Matlab | Installed 6.5, 7.1, 7.5 | How to Use |
| bcMPI | Installed |
Allows MPI calls in Matlab scripts (to parallelize): |
| Math libraries | Installed mkl AMD amcl | The Blade Center has multiple copies of the blas and LAPACK libraries so that these can be run in the Intel, PGI, and gcc environments. |
| Mr Bayes | Installed | |
| NAMD Molecular Dynamics | 32-bit version 2.6 | http://www.ks.uiuc.edu/Research/namd/ How to Use |
| NCAR Graphics | Installed | http://ngwww.ucar.edu/ng4.3/ |
| NCBI Toolbox | Installed | Includes BLAST, SEQUIN, FA2HTGS, ENTREZ, and CN3D |
| NW Chem | ||
|
OpenFOAM Open Source |
Installed 25_Feb 2009 |
http://www.opencfd.co.uk/openfoam/doc/tutorials.html |
| Paup | Installed | http://paup.csit.fsu.edu/about.html |
| PETSc | Installed | http://www-unix.mcs.anl.gov/petsc/petsc-as/index.html How to Use |
| PWSCF Espresso | Installed | http://www.pwscf.org |
| R | Installed | Tutorial: http://heather.cs.ucdavis.edu/~matloff/r.html |
| ScaLAPACK | Installed | |
| TotalView | Installed | http://www.etnus.com Another full-featured parallel debugger for the Linux cluster is the pgdbg debugger for codes compiled with the Portland Group compilers. For the POWER5, the pdbx debugger is a parallel debugger. |
| Trilinos | Installed | |
| Vis5D | Installed 5.1 | |
| VMD | Installed 1.8.6 | http://www.ks.uiuc.edu/Research/vmd/ How to Use |
| WRF | Forecasting Lab Guide to Using WRF | |
| Wien2K | 32-bit installed wien2k_08 Nov 2008 | http://www.ansys.com/cfx How to Use |
Send email to oit_hpc@help.ncsu.edu to request other software packages for the HPC systems.